tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate

C23H27Cl3N2O4S — CID 70088944

IUPACtert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H27Cl3N2O4S/c1-23(2,3)32-22(29)27-13-4-5-18(27)12-14-28(21-15-17(25)8-11-20(21)26)33(30,31)19-9-6-16(24)7-10-19/h6-11,15,18H,4-5,12-14H2,1-3H3/t18-/m0/s1
InChIKeyIZQDIKJVWRVDJQ-SFHVURJKSA-N
MW533.91 g/mol
LogP6.63
Rot. Bonds6

About tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 70088944) has the molecular formula C23H27Cl3N2O4S and a molecular weight of 533.91 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate
PubChem CID70088944
Molecular FormulaC23H27Cl3N2O4S
Molecular Weight533.91 g/mol
Exact Mass532.08
IUPAC Nametert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H27Cl3N2O4S/c1-23(2,3)32-22(29)27-13-4-5-18(27)12-14-28(21-15-17(25)8-11-20(21)26)33(30,31)19-9-6-16(24)7-10-19/h6-11,15,18H,4-5,12-14H2,1-3H3/t18-/m0/s1
InChIKeyIZQDIKJVWRVDJQ-SFHVURJKSA-N
XLogP6.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.91
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22275206
tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173536
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate
CID 20774742
tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173543
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl 2-[2-[formyl(methyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 123504782
tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate
CID 57190721
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate (CID 70088944) is tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is IZQDIKJVWRVDJQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27Cl3N2O4S/c1-23(2,3)32-22(29)27-13-4-5-18(27)12-14-28(21-15-17(25)8-11-20(21)26)33(30,31)19-9-6-16(24)7-10-19/h6-11,15,18H,4-5,12-14H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 533.91 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70088944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).